Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction

被引：477

作者：

Katritzky, Alan R. ^{[1
]}

Kuanar, Minati ^{[1
]}

Slavov, Svetoslav ^{[1
]}

Hall, C. Dennis ^{[1
]}

Karelson, Mati ^{[2
]}

Kahn, Iiris ^{[2
]}

Dobchev, Dimitar A. ^{[2
,3
]}

机构：

[1] Univ Florida, Dept Chem, Ctr Heterocycl Cpds, Gainesville, FL 32611 USA

[2] Tallinn Univ Technol, Inst Chem, EE-19086 Tallinn, Estonia

[3] MolCode Ltd, EE-51013 Tartu, Estonia

来源：

CHEMICAL REVIEWS | 2010年 / 110卷 / 10期

关键词：

GLASS-TRANSITION TEMPERATURES; NORMAL BOILING POINTS; CHROMATOGRAPHIC RETENTION INDEXES; SOIL SORPTION COEFFICIENTS; DILUTION ACTIVITY-COEFFICIENTS; CRITICAL MICELLE CONCENTRATION; OCTANOL/WATER PARTITION-COEFFICIENTS; MULTIPLE LINEAR-REGRESSION; COMPUTER-ASSISTED PREDICTION; NEURAL-NETWORK PREDICTION;

D O I：

10.1021/cr900238d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A study was conducted to demonstrate quantitative correlation of physical and chemical properties with chemical structure. It was demonstrated that the establishment of quantitative correlations between diverse molecular properties and chemical structure was essential to assess and improve environmental, medicinal, and technological aspects of life. These were expressed as quantitative structure-property relationships (QSPR) that related physical, chemical, or physicochemical properties of compounds to their structures. A significant objective of the QSPR studies was to find a mathematical relationship between the property of interest and one or more descriptive parameters derived from the structure of the molecule. The descriptors used in the study included experimental properties or properties derived from readily available experimental characteristics of the structure or computed based on the structure.

引用

页码：5714 / 5789

页数：76

共 904 条

[21] Analysis of quality of the petroleum fuels [J].

Albahri, TA ;

Riazi, MR ;

Alqattan, AA .

ENERGY & FUELS, 2003, 17 (03) :689-693

[22] Structural group contribution method for predicting the octane number of pure hydrocarbon liquids [J].

Albahri, TA .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2003, 42 (03) :657-662

[23]

ALBERTSONS PA, 1986, PARTITION CELL PARTI

[24] PARTITION OF PROTEINS IN LIQUID POLYMER-POLYMER 2-PHASE SYSTEMS [J].

ALBERTSSON, PA .

NATURE, 1958, 182 (4637) :709-711

[25]

[Anonymous], 1973, Aqueous dielectrics

[26]

[Anonymous], STATISTICA

[27] PREDICTION OF PH-DEPENDENT PROPERTIES OF PROTEINS [J].

ANTOSIEWICZ, J ;

MCCAMMON, JA ;

GILSON, MK .

JOURNAL OF MOLECULAR BIOLOGY, 1994, 238 (03) :415-436

[28] ATOM DIPOLE INTERACTION MODEL FOR MOLECULAR POLARIZABILITY - APPLICATION TO POLYATOMIC-MOLECULES AND DETERMINATION OF ATOM POLARIZABILITIES [J].

APPLEQUIST, J ;

CARL, JR ;

FUNG, KK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (09) :2952-+

[29] Structure-activity relationships for the toxicity of polychlorinated dibenzofurans: Approach through density functional theory-based descriptors [J].

Arulmozhiraja, S ;

Morita, M .

CHEMICAL RESEARCH IN TOXICOLOGY, 2004, 17 (03) :348-356

[30] Vapor pressure prediction for alkenoic and aromatic organic compounds by a UNIFAC-based group contribution method [J].

Asher, WE ;

Pankow, JF .

ATMOSPHERIC ENVIRONMENT, 2006, 40 (19) :3588-3600

← 1 2 3 4 5 6 7 8 9 10 →